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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Geometric Data calculated at MP3=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-31G*
| | hartrees |
| Energy at 0K | -260.338933 |
| Energy at 298.15K | -260.344019 |
| HF Energy | -259.635504 |
| Nuclear repulsion energy | 127.525038 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3588 |
3366 |
38.77 |
|
|
|
| 2 |
A' |
1679 |
1576 |
82.68 |
|
|
|
| 3 |
A' |
1509 |
1416 |
197.91 |
|
|
|
| 4 |
A' |
1086 |
1019 |
16.54 |
|
|
|
| 5 |
A' |
868 |
814 |
251.11 |
|
|
|
| 6 |
A' |
759 |
712 |
79.76 |
|
|
|
| 7 |
A' |
685 |
642 |
44.48 |
|
|
|
| 8 |
A" |
3714 |
3485 |
51.46 |
|
|
|
| 9 |
A" |
1841 |
1728 |
356.07 |
|
|
|
| 10 |
A" |
1310 |
1230 |
57.83 |
|
|
|
| 11 |
A" |
588 |
552 |
1.81 |
|
|
|
| 12 |
A" |
417 |
391 |
35.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9022.1 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8465.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at MP3=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.082 |
-1.244 |
0.000 |
| N2 |
0.005 |
0.141 |
0.000 |
| O3 |
0.005 |
0.681 |
1.091 |
| O4 |
0.005 |
0.681 |
-1.091 |
| H5 |
-0.339 |
-1.592 |
-0.854 |
| H6 |
-0.339 |
-1.592 |
0.854 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3870 | 2.2141 | 2.2141 | 1.0142 | 1.0142 |
N2 | 1.3870 | | 1.2175 | 1.2175 | 1.9630 | 1.9630 | O3 | 2.2141 | 1.2175 | | 2.1821 | 3.0121 | 2.3119 | O4 | 2.2141 | 1.2175 | 2.1821 | | 2.3119 | 3.0121 | H5 | 1.0142 | 1.9630 | 3.0121 | 2.3119 | | 1.7085 | H6 | 1.0142 | 1.9630 | 2.3119 | 3.0121 | 1.7085 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.300 |
|
N1 |
N2 |
O4 |
116.300 |
| N2 |
N1 |
H5 |
108.681 |
|
N2 |
N1 |
H6 |
108.681 |
| O3 |
N2 |
O4 |
127.313 |
|
H5 |
N1 |
H6 |
114.773 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability